| General Information | |
|---|---|
| ZINC ID | ZINC000045392340 |
| Molecular Weight (Da) | 438 |
| SMILES | O=C(NC1CCC1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1 |
| Molecular Formula | C22Cl3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.942 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.359 |
| Activity (Ki) in nM | 1380.384 |
| Polar Surface Area (PSA) | 32.34 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | + |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.054 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.12 |
| Xlogp3 | 6.14 |
| Wlogp | 5.57 |
| Mlogp | 5.06 |
| Silicos-it log p | 5.45 |
| Consensus log p | 5.27 |
| Esol log s | -6.41 |
| Esol solubility (mg/ml) | 0.00017 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.6 |
| Ali solubility (mg/ml) | 0.00011 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 0.00000707 |
| Silicos-it solubility (mol/l) | 1.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.61 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.606 |
| Logd | 4.674 |
| Logp | 6.148 |
| F (20%) | 0.003 |
| F (30%) | 0.146 |
| Mdck | 5.99E-06 |
| Ppb | 0.9916 |
| Vdss | 1.476 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.38 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.432 |
| Cl | 3.962 |
| T12 | 0.033 |
| H-ht | 0.936 |
| Dili | 0.901 |
| Roa | 0.775 |
| Fdamdd | 0.868 |
| Skinsen | 0.391 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.71 |
| Bcf | 2.191 |
| Igc50 | 4.822 |
| Lc50 | 5.649 |
| Lc50dm | 5.705 |
| Nr-ar | 0.198 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.109 |
| Nr-aromatase | 0.816 |
| Nr-er | 0.417 |
| Nr-er-lbd | 0.062 |
| Nr-ppar-gamma | 0.082 |
| Sr-are | 0.762 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.202 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.823 |
| Vol | 412.804 |
| Dense | 1.056 |
| Flex | 0.217 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.611 |
| Synth | 2.955 |
| Fsp3 | 0.409 |
| Mce-18 | 78.774 |
| Natural product-likeness | -1.211 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |